1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid

C25H20F5NO8 — CID 138596877

About 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid

1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 138596877) has the molecular formula C25H20F5NO8 and a molecular weight of 557.42 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 138596877
• Molecular Formula: C25H20F5NO8
• Molecular Weight: 557.42 g/mol
• Exact Mass: 557.11
• IUPAC Name: 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
• SMILES: C[C@]1(C(=O)N[C@H]2C[C@@H](C3(C(=O)O)CC3)Oc3cc(OC(F)(F)F)ccc32)COc2cc3c(cc21)OC(F)(F)O3
• InChI: InChI=1S/C25H20F5NO8/c1-22(10-35-16-9-18-17(7-13(16)22)38-25(29,30)39-18)20(32)31-14-8-19(23(4-5-23)21(33)34)36-15-6-11(2-3-12(14)15)37-24(26,27)28/h2-3,6-7,9,14,19H,4-5,8,10H2,1H3,(H,31,32)(H,33,34)/t14-,19-,22-/m0/s1
• InChIKey: LETLLRLVJOBSGP-DVXDUOKCSA-N
• XLogP: 4.43
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid (CID 138596877) is 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is C[C@]1(C(=O)N[C@H]2C[C@@H](C3(C(=O)O)CC3)Oc3cc(OC(F)(F)F)ccc32)COc2cc3c(cc21)OC(F)(F)O3.

What is the InChIKey of 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is LETLLRLVJOBSGP-DVXDUOKCSA-N. The full InChI is InChI=1S/C25H20F5NO8/c1-22(10-35-16-9-18-17(7-13(16)22)38-25(29,30)39-18)20(32)31-14-8-19(23(4-5-23)21(33)34)36-15-6-11(2-3-12(14)15)37-24(26,27)28/h2-3,6-7,9,14,19H,4-5,8,10H2,1H3,(H,31,32)(H,33,34)/t14-,19-,22-/m0/s1.

What are the key properties of 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid?

1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 557.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138596877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).